[(1R,2R,5R,7S,10R,11R,14R,15S,16S,17S,19R,20R,21R)-20-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-yl] acetate
PubChem CID: 21606542
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| Topological Polar Surface Area | 59.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2R,5R,7S,10R,11R,14R,15S,16S,17S,19R,20R,21R)-20-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C32H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGUFRNVPYARPAL-SLBKIKPBSA-N |
| Fcsp3 | 0.96875 |
| Logs | -5.988 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.342 |
| Compound Name | [(1R,2R,5R,7S,10R,11R,14R,15S,16S,17S,19R,20R,21R)-20-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosan-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.714136800000002 |
| Inchi | InChI=1S/C32H52O4/c1-18-24-20-10-11-22-28(5)14-13-23(35-19(2)33)27(3,4)21(28)12-15-31(22,8)30(20,7)17-16-29(24,6)25(34)26-32(18,9)36-26/h18,20-26,34H,10-17H2,1-9H3/t18-,20+,21-,22+,23-,24+,25-,26+,28-,29+,30+,31+,32-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@H]([C@@H]6[C@]1(O6)C)O)C)C)C)(C)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Microcarpa (Plant) Rel Props:Source_db:cmaup_ingredients